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	hartrees
Energy at 0K	-232.122193
Energy at 298.15K	-232.128677
HF Energy	-232.122193
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3128	5.87
2	A₁	3261	3118	7.43
3	A₁	3217	3075	1.87
4	A₁	1651	1579	6.07
5	A₁	1413	1350	0.16
6	A₁	1195	1142	3.83
7	A₁	1118	1069	2.74
8	A₁	990	946	0.21
9	A₁	920	880	0.12
10	A₁	785	751	5.27
11	A₁	713	681	3.95
12	A₂	1136	1086	0.00
13	A₂	953	911	0.00
14	A₂	911	871	0.00
15	A₂	793	758	0.00
16	A₂	551	526	0.00
17	B₁	3244	3102	9.15
18	B₁	1138	1088	26.00
19	B₁	1021	976	0.01
20	B₁	778	744	101.06
21	B₁	662	632	0.03
22	B₁	520	497	10.45
23	B₂	3247	3104	5.53
24	B₂	3216	3075	22.96
25	B₂	1345	1286	6.95
26	B₂	1271	1215	2.54
27	B₂	1221	1168	1.81
28	B₂	988	944	0.22
29	B₂	865	827	4.44
30	B₂	825	789	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	0.000	-1.006
C2	-0.720	0.000	-1.006
C3	0.000	1.070	-0.202
C4	0.000	-1.070	-0.202
C5	0.000	0.664	1.246
C6	0.000	-0.664	1.246
H7	1.473	0.000	-1.776
H8	-1.473	0.000	-1.776
H9	0.000	2.097	-0.537
H10	0.000	-2.097	-0.537
H11	0.000	1.341	2.085
H12	0.000	-1.341	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4398	1.5196	1.5196	2.4558	2.4558	1.0772	2.3242	2.2661	2.2661	3.4451	3.4451
C2	1.4398		1.5196	1.5196	2.4558	2.4558	2.3242	1.0772	2.2661	2.2661	3.4451	3.4451
C3	1.5196	1.5196		2.1395	1.5037	2.2591	2.4067	2.4067	1.0802	3.1842	2.3026	3.3228
C4	1.5196	1.5196	2.1395		2.2591	1.5037	2.4067	2.4067	3.1842	1.0802	3.3228	2.3026
C5	2.4558	2.4558	1.5037	2.2591		1.3285	3.4270	3.4270	2.2869	3.2865	1.0777	2.1737
C6	2.4558	2.4558	2.2591	1.5037	1.3285		3.4270	3.4270	3.2865	2.2869	2.1737	1.0777
H7	1.0772	2.3242	2.4067	2.4067	3.4270	3.4270		2.9460	2.8465	2.8465	4.3444	4.3444
H8	2.3242	1.0772	2.4067	2.4067	3.4270	3.4270	2.9460		2.8465	2.8465	4.3444	4.3444
H9	2.2661	2.2661	1.0802	3.1842	2.2869	3.2865	2.8465	2.8465		4.1936	2.7279	4.3233
H10	2.2661	2.2661	3.1842	1.0802	3.2865	2.2869	2.8465	2.8465	4.1936		4.3233	2.7279
H11	3.4451	3.4451	2.3026	3.3228	1.0777	2.1737	4.3444	4.3444	2.7279	4.3233		2.6825
H12	3.4451	3.4451	3.3228	2.3026	2.1737	1.0777	4.3444	4.3444	4.3233	2.7279	2.6825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.722	C1	C2	C4	61.722
C1	C2	H8	134.358	C1	C3	C2	56.556
C1	C3	C5	108.643	C1	C3	H9	120.358
C1	C4	C2	56.556	C1	C4	C6	108.643
C1	C4	H10	120.358	C2	C1	C3	61.722
C2	C1	C4	61.722	C2	C1	H7	134.358
C2	C3	C5	108.643	C2	C3	H9	120.358
C2	C4	C6	108.643	C2	C4	H10	120.358
C3	C1	C4	89.494	C3	C1	H7	135.197
C3	C2	C4	89.494	C3	C2	H8	135.197
C3	C5	C6	105.645	C3	C5	H11	125.439
C4	C1	H7	135.197	C4	C2	H8	135.197
C4	C6	C5	105.645	C4	C6	H12	125.439
C5	C3	H9	123.694	C5	C6	H12	128.916
C6	C4	H10	123.694	C6	C5	H11	128.916

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.098
2	C	-0.098
3	C	-0.056
4	C	-0.056
5	C	-0.168
6	C	-0.168
7	H	0.108
8	H	0.108
9	H	0.088
10	H	0.088
11	H	0.125
12	H	0.125

<r²>	110.197
(<r²>)^1/2	10.497

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)